(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium

C14H22IN6O2+ — CID 144953028

IUPAC(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
SMILES[H]/N=C(\I)c1c(N)ncnc1[NH2+]C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21IN6O2/c1-14(2,3)23-13(22)21-5-4-8(6-21)20-12-9(10(15)16)11(17)18-7-19-12/h7-8,16H,4-6H2,1-3H3,(H3,17,18,19,20)/p+1/b16-10-
InChIKeyHXIUDNPRBSBOEO-YBEGLDIGSA-O
MW433.27 g/mol
LogP1.02
Rot. Bonds3

About (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium

(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium (PubChem CID 144953028) has the molecular formula C14H22IN6O2+ and a molecular weight of 433.27 g/mol. Its IUPAC name is (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
PubChem CID144953028
Molecular FormulaC14H22IN6O2+
Molecular Weight433.27 g/mol
Exact Mass433.08
IUPAC Name(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
SMILES[H]/N=C(\I)c1c(N)ncnc1[NH2+]C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21IN6O2/c1-14(2,3)23-13(22)21-5-4-8(6-21)20-12-9(10(15)16)11(17)18-7-19-12/h7-8,16H,4-6H2,1-3H3,(H3,17,18,19,20)/p+1/b16-10-
InChIKeyHXIUDNPRBSBOEO-YBEGLDIGSA-O
XLogP1.02
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium
CID 163577969
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate
CID 174277550
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 145011201
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 175459102
tert-butyl 4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidine-1-carboxylate
CID 142719414
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 118519835

Frequently Asked Questions

What is the IUPAC name of (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium?
The IUPAC name of (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium (CID 144953028) is (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium.
What is the SMILES notation for (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium?
The canonical SMILES for (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium is [H]/N=C(\I)c1c(N)ncnc1[NH2+]C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium?
The InChIKey is HXIUDNPRBSBOEO-YBEGLDIGSA-O. The full InChI is InChI=1S/C14H21IN6O2/c1-14(2,3)23-13(22)21-5-4-8(6-21)20-12-9(10(15)16)11(17)18-7-19-12/h7-8,16H,4-6H2,1-3H3,(H3,17,18,19,20)/p+1/b16-10-.
What are the key properties of (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium?
(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium has a molecular weight of 433.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium is sourced from PubChem (CID 144953028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).